5-(5-bromo-1H-indol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 189983
• 分子式: C21H22BrIN2O3
• 平均质量: 557.21945
• 单一同位素质量: 555.98585257
• SMILES: n1(C2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)c2c(cc1)cc(cc2)Br.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(n1ccc3c1ccc(c3)Br)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H22BrN2O3.HI/c1-24(2)9-7-14-11-17-19(27-12-26-17)20(25-3)18(14)21(24)23-8-6-13-10-15(22)4-5-16(13)23;/h4-6,8,10-11,21H,7,9,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: WEFADBCPHLZCJZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-(5-bromo-1H-indol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-(5-bromoindol-1-yl)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164245893
• PubChem CID: 15549572

理论计算性质

• Acid pKa: 19.796492
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4765463
• LogD (pH = 7.4): 0.4765463
• Log P: 0.4765463
• 摩尔折射率: 118.4866 cm^3
• 极化性: 42.647064 Å^3
• 极化表面积: 32.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds